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Issues list

2D torsion scan
#439 opened Dec 20, 2023 by xiki-tempula
👍 1
Numerical differentiation procedure
#260 opened Jul 28, 2020 by awvwgk
👍 1
Option to communicate with programs via ramdisk
#155 opened Sep 16, 2019 by mattwelborn
2
Old enviromental variables Enhancement Expansion of a pre-existing feature.
#182 opened Nov 30, 2019 by dgasmith
2
Cache openmm_system upon creation in OpenMMHarness
#191 opened Dec 8, 2019 by dotsdl
Generate basis if not specified in OpenMMHarness Enhancement Expansion of a pre-existing feature.
#192 opened Dec 8, 2019 by dotsdl
18
Complex, ordered multi-command input for Molpro Feature Add a new feature to the project Question Further information is requested
#198 opened Dec 11, 2019 by mattwelborn
15
MOPAC Codecov Bug Something isn't working
#214 opened Jan 7, 2020 by dgasmith
3
Document MPI
#221 opened Jan 23, 2020 by mattwelborn
4
Add an example of using output from one program as input to another
#222 opened Jan 23, 2020 by mattwelborn
Add DFTB+ harness
#223 opened Jan 30, 2020 by awvwgk
Standard QC test suite Computation Issues related to single program execution Good First Issue Good for newcomers
#2 opened Aug 18, 2018 by dgasmith
1
standardize job name, commands
#107 opened Jul 18, 2019 by loriab
GAMESS and calculated nuclear repulsion energy differ
#276 opened Oct 12, 2020 by eljost
Psi4 error reporting largely unusable in production workloads
#279 opened Nov 5, 2020 by dotsdl
GCP .get_version() method raises exception when running qcengine info
#293 opened Mar 10, 2021 by coltonbh
2
[SUGGESTION] berny procedure engine specification change
#302 opened May 19, 2021 by coltonbh
1
1
Some tests fail
#324 opened Oct 16, 2021 by yurivict
9
List out GPUs in system configuration
#329 opened Nov 10, 2021 by WardLT
Incorrect basis set capitalization in CFOUR harness
#447 opened Apr 30, 2024 by philipmnel
2
Return some information from geometry optimizations that do not converge
#334 opened Dec 10, 2021 by WardLT
Add support for PySCF with DM21 functional
#335 opened Dec 12, 2021 by jchodera
Separate preprocessing, MPI invocation, and post-processing for codes which use MPI tasks Documentation Unclear, incorrect, or nonexistent documentation
#336 opened Dec 20, 2021 by WardLT
2
program options beyond flat plain-old-data
#70 opened May 21, 2019 by loriab
14
defend harnesses against spec basis sets hacktoberfest-accepted
#275 opened Oct 12, 2020 by loriab
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